NP-MRD: Showing NP-Card for 2-acetyl atractyligenin (NP0027871)

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Record Information

Version

2.0

Created at

2021-06-19 19:54:38 UTC

Updated at

2021-06-29 23:54:16 UTC

NP-MRD ID

NP0027871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-acetyl atractyligenin

Provided By

JEOL Database JEOL Logo

Description

2-acetyl atractyligenin is found in Atractylis gununifera. 2-acetyl atractyligenin was first documented in 2005 (Monsalve, L. N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121543D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192121543D          

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   -1.9023   -2.6877   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -3.7289   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -1.8277   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -1.2786   -5.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -2.7452   -4.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -1.1762   -4.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.4705   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -0.1384   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -0.9464    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.7533    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    0.2232    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    1.5842    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    2.6805    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    2.4861   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    4.3007    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    4.7364    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327    4.9121    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    2.9669    3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    3.0233    3.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  5  1  0  0  0  0
 20 21  1  6  0  0  0
  9  8  1  0  0  0  0
 25  2  1  0  0  0  0
 20 19  1  0  0  0  0
  5  3  1  0  0  0  0
  2  3  1  0  0  0  0
 20  8  1  0  0  0  0
  2  1  2  3  0  0  0
 22 23  1  0  0  0  0
 22 49  1  1  0  0  0
  5 26  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 25 26  1  0  0  0  0
 14 13  1  0  0  0  0
 14 19  1  0  0  0  0
  3  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 20 22  1  0  0  0  0
 10 12  1  0  0  0  0
  8  7  1  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  0  0  0  0
 16 17  1  0  0  0  0
  5  6  1  1  0  0  0
 16 18  2  0  0  0  0
 14 40  1  6  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
  9 36  1  1  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
  8 35  1  1  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 54  1  1  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
  3 29  1  6  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  4 30  1  0  0  0  0
 12 37  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]13C([H])([H])[C@]([H])(C(=C([H])[H])[C@]1([H])O[H])C([H])([H])C([H])([H])[C@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-11-13-4-5-17-20(3)10-14(26-12(2)22)8-15(19(24)25)16(20)6-7-21(17,9-13)18(11)23/h13-18,23H,1,4-10H2,2-3H3,(H,24,25)/t13-,14-,15-,16+,17-,18+,20-,21-/m1/s1

> <INCHI_KEY>
JVBCRJSXTQSIBZ-POAKDQSQSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.466

> <EXACT_MASS>
362.209324066

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.30523326616965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,5R,7R,9R,10R,13R,15S)-7-(acetyloxy)-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.2313197386666674

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.71138971429352

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.479637078525096

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7380407176441887

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
95.0451

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,7R,9R,10R,13R,15S)-7-(acetyloxy)-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
   -3.5602    3.9965   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    3.3170    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844    1.8278    0.6218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5426    1.5363    0.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    1.5635    1.8539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7022    0.3923    2.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -0.9438    2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -1.1246    1.9251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5842   -2.5726    1.4206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7706   -3.1222    1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141   -3.6108    1.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -3.0770    3.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238   -2.7319   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137   -1.6722   -0.9230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5466   -1.8641   -2.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -1.3646   -3.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -1.6643   -4.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -0.7535   -3.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067   -0.2636   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    0.0117    1.0404 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3280    0.0067    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    1.4404    1.5258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2360    2.6266    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    3.9822    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    3.9270    1.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4685    2.8948    2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1129    3.4991   -1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162    5.0692   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    1.2617   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960    2.0766    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    0.4350    2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    0.4554    3.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -1.0408    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -1.7370    2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -1.0267    2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -3.2559    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -3.4816    3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -2.6877   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -3.7289   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -1.8277   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -1.2786   -5.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -2.7452   -4.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -1.1762   -4.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.4705   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -0.1384   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -0.9464    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.7533    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    0.2232    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    1.5842    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    2.6805    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    2.4861   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    4.3007    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    4.7364    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327    4.9121    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    2.9669    3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    3.0233    3.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  5  1  0
 20 21  1  6
  9  8  1  0
 25  2  1  0
 20 19  1  0
  5  3  1  0
  2  3  1  0
 20  8  1  0
  2  1  2  3
 22 23  1  0
 22 49  1  1
  5 26  1  0
 25 24  1  0
 24 23  1  0
 25 26  1  0
 14 13  1  0
 14 19  1  0
  3  4  1  0
 13  9  1  0
 14 15  1  0
  9 10  1  0
 10 11  2  0
 20 22  1  0
 10 12  1  0
  8  7  1  0
 15 16  1  0
  7  6  1  0
 16 17  1  0
  5  6  1  1
 16 18  2  0
 14 40  1  6
 13 38  1  0
 13 39  1  0
  9 36  1  1
 19 44  1  0
 19 45  1  0
  8 35  1  1
  7 33  1  0
  7 34  1  0
  6 31  1  0
  6 32  1  0
 24 52  1  0
 24 53  1  0
 23 50  1  0
 23 51  1  0
 25 54  1  1
 26 55  1  0
 26 56  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
  3 29  1  6
  1 27  1  0
  1 28  1  0
  4 30  1  0
 12 37  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.560   3.997  -0.657  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.060   3.317   0.384  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.184   1.828   0.622  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.543   1.536   0.929  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.265   1.563   1.854  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.702   0.392   2.736  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.370  -0.944   2.096  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.847  -1.125   1.925  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.584  -2.573   1.421  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.771  -3.122   1.828  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.614  -3.611   1.096  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.976  -3.077   3.158  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.824  -2.732  -0.084  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.114  -1.672  -0.923  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.547  -1.864  -2.287  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.273  -1.365  -3.253  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.295  -1.664  -4.606  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.314  -0.754  -3.062  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.507  -0.264  -0.456  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.217   0.012   1.040  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.328   0.007   1.234  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.729   1.440   1.526  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.236   2.627   0.657  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.774   3.982   1.144  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.262   3.927   1.513  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.469   2.895   2.620  0.00  0.00           C+0
HETATM   27  H   UNK     0      -4.113   3.499  -1.448  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.416   5.069  -0.748  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.908   1.262  -0.265  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.096   2.077   0.342  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.775   0.435   2.958  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.199   0.455   3.711  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.891  -1.041   1.137  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.761  -1.737   2.746  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.416  -1.027   2.931  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.290  -3.256   1.917  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.861  -3.482   3.277  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.902  -2.688  -0.288  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.517  -3.729  -0.426  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.969  -1.828  -0.867  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.379  -1.279  -5.376  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.390  -2.745  -4.738  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.267  -1.176  -4.717  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.007   0.471  -1.087  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.568  -0.138  -0.676  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.791  -0.946   0.979  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.817   0.753   0.601  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.595   0.223   2.275  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.234   1.584   2.501  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.857   2.680   0.651  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.542   2.486  -0.386  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.198   4.301   2.022  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.602   4.736   0.366  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.633   4.912   1.813  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.483   2.967   3.036  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.765   3.023   3.450  0.00  0.00           H+0
CONECT    1    2   27   28                                                  
CONECT    2   25    3    1                                                  
CONECT    3    5    2    4   29                                             
CONECT    4    3   30                                                       
CONECT    5   22    3   26    6                                             
CONECT    6    7    5   31   32                                             
CONECT    7    8    6   33   34                                             
CONECT    8    9   20    7   35                                             
CONECT    9    8   13   10   36                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   37                                                       
CONECT   13   14    9   38   39                                             
CONECT   14   13   19   15   40                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   41   42   43                                             
CONECT   18   16                                                            
CONECT   19   20   14   44   45                                             
CONECT   20   21   19    8   22                                             
CONECT   21   20   46   47   48                                             
CONECT   22    5   23   49   20                                             
CONECT   23   22   24   50   51                                             
CONECT   24   25   23   52   53                                             
CONECT   25    2   24   26   54                                             
CONECT   26    5   25   55   56                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

RDKit          3D

56 59  0  0  0  0  0  0  0  0999 V2000
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   -0.7740    3.9822    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    3.9270    1.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9023   -2.6877   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -3.7289   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -1.8277   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -1.2786   -5.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -2.7452   -4.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -1.1762   -4.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5681   -0.1384   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -0.9464    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.7533    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    0.2232    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    1.5842    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    2.6805    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    2.4861   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    4.3007    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    4.7364    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4826    2.9669    3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    3.0233    3.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  5  1  0
 20 21  1  6
  9  8  1  0
 25  2  1  0
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  5  3  1  0
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  2  1  2  3
 22 23  1  0
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  5 26  1  0
 25 24  1  0
 24 23  1  0
 25 26  1  0
 14 13  1  0
 14 19  1  0
  3  4  1  0
 13  9  1  0
 14 15  1  0
  9 10  1  0
 10 11  2  0
 20 22  1  0
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  8  7  1  0
 15 16  1  0
  7  6  1  0
 16 17  1  0
  5  6  1  1
 16 18  2  0
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 13 38  1  0
 13 39  1  0
  9 36  1  1
 19 44  1  0
 19 45  1  0
  8 35  1  1
  7 33  1  0
  7 34  1  0
  6 31  1  0
  6 32  1  0
 24 52  1  0
 24 53  1  0
 23 50  1  0
 23 51  1  0
 25 54  1  1
 26 55  1  0
 26 56  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
  3 29  1  6
  1 27  1  0
  1 28  1  0
  4 30  1  0
 12 37  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₅

Average Mass

362.4660 Da

Monoisotopic Mass

362.20932 Da

IUPAC Name

(1R,4S,5R,7R,9R,10R,13R,15S)-7-(acetyloxy)-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

Traditional Name

(1R,4S,5R,7R,9R,10R,13R,15S)-7-(acetyloxy)-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]13C([H])([H])[C@]([H])(C(=C([H])[H])[C@]1([H])O[H])C([H])([H])C([H])([H])[C@]23[H]

InChI Identifier

InChI=1S/C21H30O5/c1-11-13-4-5-17-20(3)10-14(26-12(2)22)8-15(19(24)25)16(20)6-7-21(17,9-13)18(11)23/h13-18,23H,1,4-10H2,2-3H3,(H,24,25)/t13-,14-,15-,16+,17-,18+,20-,21-/m1/s1

InChI Key

JVBCRJSXTQSIBZ-POAKDQSQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Atractylis gununifera	JEOL database	Monsalve, L. N., et al, Eur. J. Org. Chem. 2005, 2106

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.37	ALOGPS
logP	2.23	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.05 m³·mol⁻¹	ChemAxon
Polarizability	39.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Monsalve, L. N., et al. (2005). Monsalve, L. N., et al, Eur. J. Org. Chem. 2005, 2106. Eur. J. Org. Chem..

Showing NP-Card for 2-acetyl atractyligenin (NP0027871)

MOL for NP0027871 (2-acetyl atractyligenin)

3D MOL for NP0027871 (2-acetyl atractyligenin)

3D SDF for NP0027871 (2-acetyl atractyligenin)

3D-SDF for NP0027871 (2-acetyl atractyligenin)

PDB for NP0027871 (2-acetyl atractyligenin)

3D PDB for NP0027871 (2-acetyl atractyligenin)

SMILES for NP0027871 (2-acetyl atractyligenin)

INCHI for NP0027871 (2-acetyl atractyligenin)

Structure for NP0027871 (2-acetyl atractyligenin)

3D Structure for NP0027871 (2-acetyl atractyligenin)